(3R)-1-[(5-chloro-2-fluorophenyl)methyl]-4-[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]pyrrolidin-3-ol

C16H20ClFN4O2 — CID 129000715

IUPAC(3R)-1-[(5-chloro-2-fluorophenyl)methyl]-4-[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]pyrrolidin-3-ol
SMILESCc1nnc(CN(C)C2CN(Cc3cc(Cl)ccc3F)C[C@H]2O)o1
InChIInChI=1S/C16H20ClFN4O2/c1-10-19-20-16(24-10)9-21(2)14-7-22(8-15(14)23)6-11-5-12(17)3-4-13(11)18/h3-5,14-15,23H,6-9H2,1-2H3/t14?,15-/m1/s1
InChIKeyVVVCXIGHDNZNEH-YSSOQSIOSA-N
MW354.81 g/mol
LogP1.85
Rot. Bonds5

About (3R)-1-[(5-chloro-2-fluorophenyl)methyl]-4-[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]pyrrolidin-3-ol

(3R)-1-[(5-chloro-2-fluorophenyl)methyl]-4-[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]pyrrolidin-3-ol (PubChem CID 129000715) has the molecular formula C16H20ClFN4O2 and a molecular weight of 354.81 g/mol. Its IUPAC name is (3R)-1-[(5-chloro-2-fluorophenyl)methyl]-4-[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[(5-chloro-2-fluorophenyl)methyl]-4-[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]pyrrolidin-3-ol
PubChem CID129000715
Molecular FormulaC16H20ClFN4O2
Molecular Weight354.81 g/mol
Exact Mass354.13
IUPAC Name(3R)-1-[(5-chloro-2-fluorophenyl)methyl]-4-[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]pyrrolidin-3-ol
SMILESCc1nnc(CN(C)C2CN(Cc3cc(Cl)ccc3F)C[C@H]2O)o1
InChIInChI=1S/C16H20ClFN4O2/c1-10-19-20-16(24-10)9-21(2)14-7-22(8-15(14)23)6-11-5-12(17)3-4-13(11)18/h3-5,14-15,23H,6-9H2,1-2H3/t14?,15-/m1/s1
InChIKeyVVVCXIGHDNZNEH-YSSOQSIOSA-N
XLogP1.85
TPSA65.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.81
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(5-chloro-2-fluorophenyl)methyl]-4-[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[(5-chloro-2-fluorophenyl)methyl]-4-[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]pyrrolidin-3-ol (CID 129000715) is (3R)-1-[(5-chloro-2-fluorophenyl)methyl]-4-[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[(5-chloro-2-fluorophenyl)methyl]-4-[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[(5-chloro-2-fluorophenyl)methyl]-4-[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]pyrrolidin-3-ol is Cc1nnc(CN(C)C2CN(Cc3cc(Cl)ccc3F)C[C@H]2O)o1.
What is the InChIKey of (3R)-1-[(5-chloro-2-fluorophenyl)methyl]-4-[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]pyrrolidin-3-ol?
The InChIKey is VVVCXIGHDNZNEH-YSSOQSIOSA-N. The full InChI is InChI=1S/C16H20ClFN4O2/c1-10-19-20-16(24-10)9-21(2)14-7-22(8-15(14)23)6-11-5-12(17)3-4-13(11)18/h3-5,14-15,23H,6-9H2,1-2H3/t14?,15-/m1/s1.
What are the key properties of (3R)-1-[(5-chloro-2-fluorophenyl)methyl]-4-[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]pyrrolidin-3-ol?
(3R)-1-[(5-chloro-2-fluorophenyl)methyl]-4-[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]pyrrolidin-3-ol has a molecular weight of 354.81 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(5-chloro-2-fluorophenyl)methyl]-4-[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]pyrrolidin-3-ol is sourced from PubChem (CID 129000715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).